2-(2-chloro-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 516021
• 分子式: C19H20ClFN2O2
• 平均质量: 362.8257032
• 单一同位素质量: 362.11973379
• SMILES: N1(C(c2ccc(cc2)F)CCC1)Cc1cc(c(OCC(=O)N)cc1)Cl
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C19H20ClFN2O2/c20-16-10-13(3-8-18(16)25-12-19(22)24)11-23-9-1-2-17(23)14-4-6-15(21)7-5-14/h3-8,10,17H,1-2,9,11-12H2,(H2,22,24)
• InChIKey: OWMSQITZMKIBMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(2-chloro-4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.392413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4152919
• LogD (pH = 7.4): 3.0345094
• Log P: 3.3647962
• 摩尔折射率: 95.8157 cm^3
• 极化性: 37.05181 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.2
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6